Tính chất điện tử của đơn lớp Gallium selenide: Các tính toán bằng lý thuyết phiếm hàm mật độ

Abstract: In the present work, we study the electronic properties of monolayer gallium selenide (GaSe) using density functional theory. Our calculations indicate that, at the equilibrium state, monolayer GaSe is a semiconductor with an indirect band gap of 2.27 eV. The electronic bands of monolayer GaSe were formed by a main contribution from the Ga-d and Se-p orbitals. The effect of a perpendicular electric field on electronic bands is quite weak and the energy gap of monolayer GaSe does not depend on the electric field.